1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate

C36H61F5O8S — CID 22085374

IUPAC1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF
InChIInChI=1S/C36H61F5O8S/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37/h28H,4,8-27H2,1-3,5-7H3
InChIKeyYBDYWSUCDGFTLQ-UHFFFAOYSA-N
MW748.93 g/mol
LogP9.83
Rot. Bonds31

About 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate

1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 22085374) has the molecular formula C36H61F5O8S and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID22085374
Molecular FormulaC36H61F5O8S
Molecular Weight748.93 g/mol
Exact Mass748.40
IUPAC Name1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESC=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF
InChIInChI=1S/C36H61F5O8S/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37/h28H,4,8-27H2,1-3,5-7H3
InChIKeyYBDYWSUCDGFTLQ-UHFFFAOYSA-N
XLogP9.83
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate
CID 140957939
1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate;methane
CID 157073726
1-O-[2-hydroxy-3-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylacetyl]oxypropyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2,2-dimethylpentanedioate;methane
CID 161129690
dodecyl 2-ethyl-2,4-dimethylpentanoate;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 91479149
dodecyl 2-ethyl-2,4-dimethylpentanoate;methane;1-O-methyl 5-O-[2-(3-methylsulfanylprop-1-en-2-ylperoxy)ethyl] 2-ethyl-2,4-dimethylpentanedioate
CID 159061936

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 22085374) is 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate is C=C(CSCC(C)C(=O)OCCCCCCCCCCCC)OOCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCC(F)(F)C(F)(F)CF.
What is the InChIKey of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is YBDYWSUCDGFTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61F5O8S/c1-8-10-11-12-13-14-15-16-17-18-20-45-30(42)28(3)24-50-25-29(4)49-48-23-22-47-31(43)33(5,6)26-34(7,9-2)32(44)46-21-19-35(38,39)36(40,41)27-37/h28H,4,8-27H2,1-3,5-7H3.
What are the key properties of 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 748.93 g/mol, XLogP of 9.83, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylprop-1-en-2-ylperoxy]ethyl] 5-O-(3,3,4,4,5-pentafluoropentyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 22085374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).